70312761
  -OEChem-04242422122D

 47 50  0     1  0  0  0  0  0999 V2000
    3.6030   -3.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938    3.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -2.0254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2691   -2.0462    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3630   -0.4907    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2691   -1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1332   -2.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514    0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -2.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1293   -3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116    1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030    0.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    1.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    1.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051    3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066   -1.7372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219   -0.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4781   -0.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584   -3.0298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566   -3.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7433   -2.6595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475   -1.9677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327    1.0894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7422    0.3945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5093   -3.5471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1269   -4.1695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493   -3.5519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5278    0.4859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450    1.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8954    1.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001   -0.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001   -2.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    0.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060    0.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060    2.2846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338    4.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155    3.7413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70312761

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
567

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAEiBAAAAHgAAAAAADQzBmAcyDoMABACIAiVSUACCCAAgIAAIiAAOiMgdJiKEsRqkMCIkxhGOqYeQwLAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1,3-benzodioxol-5-yl)-7,9-diethyl-6,7,8,9-tetrahydroquinolizin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1,3-benzodioxol-5-yl)-7,9-diethyl-6,7,8,9-tetrahydroquinolizin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1,3-benzodioxol-5-yl)-7,9-diethyl-6,7,8,9-tetrahydroquinolizin-4-one

> <PUBCHEM_IUPAC_NAME>
1-(1,3-benzodioxol-5-yl)-7,9-diethyl-6,7,8,9-tetrahydroquinolizin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1,3-benzodioxol-5-yl)-7,9-diethyl-6,7,8,9-tetrahydroquinolizin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1,3-benzodioxol-5-yl)-7,9-diethyl-6,7,8,9-tetrahydroquinolizin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23NO3/c1-3-13-9-14(4-2)20-16(6-8-19(22)21(20)11-13)15-5-7-17-18(10-15)24-12-23-17/h5-8,10,13-14H,3-4,9,11-12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZNMSPJWTQRSMRP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
325.16779360

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
325.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1CC(C2=C(C=CC(=O)N2C1)C3=CC4=C(C=C3)OCO4)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1CC(C2=C(C=CC(=O)N2C1)C3=CC4=C(C=C3)OCO4)CC

> <PUBCHEM_CACTVS_TPSA>
38.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.16779360

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  16  8
13  18  8
16  18  8
17  19  8
17  20  8
19  21  8
20  22  8
21  23  8
22  23  8
4  13  8
4  9  8
5  10  3
6  11  3
9  12  8

$$$$